3-<4-(decyloxy)-3-(1H-tetrazol-5-ylmethyl)benzoyl>benzoic acid | 117423-79-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-<4-(decyloxy)-3-(1H-tetrazol-5-ylmethyl)benzoyl>benzoic acid
• 英文别名: 3-[4-(Decyloxy)-3-(1-tetrazol-5-ylmethyl]benzoyl]benzoic acid；3-[4-(Decyloxy)-3-(1-tetrazol-5-ylmethyl)benzoyl]benzoic acid；3-[4-decoxy-3-(2H-tetrazol-5-ylmethyl)benzoyl]benzoic acid
• CAS: 117423-79-7
• 化学式: C₂₆H₃₂N₄O₄
• 分子量: 464.564
• InChiKey: PPVOALNXNXEAIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  34
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl 3-<3-(cyanomethyl)-4-(decyloxy)benzoyl>benzoate 在 lithium hydroxide 、 三正丁基叠氮化锡 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 反应 246.0h， 生成 3-<4-(decyloxy)-3-(1H-tetrazol-5-ylmethyl)benzoyl>benzoic acid
  参考文献：
  名称：

  Benzophenone dicarboxylic acid antagonists of leukotriene B4. 1. Structure-activity relationships of the benzophenone nucleus

  摘要：

  A series of lipophilic benzophenone dicarboxylic acid derivatives was prepared which inhibited the binding of the potent chemotaxin leukotriene B4 to its receptor(s) on intact human neutrophils. With a radioligand-binding assay as a measure of receptor affinity, a structure-activity relationship for this series was investigated. Both acidic residues were required for receptor-binding activity. The relative orientation of the two acidic groups was important for optimal binding. Replacement of the carbonyl group of the benzophenone with a variety of polar and nonpolar linking groups led to only small changes in binding affinity, indicating the linking group may not be involved in receptor recognition. Further structure-activity relationships within this series are reported in an accompanying paper.

  DOI：

  10.1021/jm00172a019

文献信息

• Leukotriene antagonists
  申请人：Eli Lilly and Company

  公开号：US05171882A1

  公开（公告）日：1992-12-15

  This invention provides benzene derivatives which are leukotriene antagonists, formulations of those derivatives, intermediates for preparing the derivatives, and a method of using those derivatives for the treatment of conditions characterized by an excessive release of leukotrienes.

  该发明提供了苯衍生物，它们是白三烯拮抗剂，这些衍生物的配方，用于制备这些衍生物的中间体，以及使用这些衍生物治疗白三烯过度释放引起的疾病的方法。
• Intermediates for leukotriene antagonists
  申请人：Eli Lilly and Company

  公开号：US04992576A1

  公开（公告）日：1991-02-12

  This invention provides benzene derivatives which are leukotriene antagonists, formulations of those derivatives, intermediates for preparing the derivatives, and a method of using those derivatives for the treatment of conditions characterized by an excessive release of leukotrienes.

  本发明提供了苯基衍生物，其为白三烯拮抗剂，这些衍生物的配方，用于制备这些衍生物的中间体，以及使用这些衍生物治疗白三烯过度释放所引起的疾病的方法。
• GAPINSKI, D. MARK;MALLETT, BARBARA E.;FROELICH, LARRY L.;JACKSON, WILLIAM+, J. MED. CHEM., 33,(1990) N0, C. 2798-2807
  作者：GAPINSKI, D. MARK、MALLETT, BARBARA E.、FROELICH, LARRY L.、JACKSON, WILLIAM+

  DOI：——

  日期：——
• Anti-inflammatory agents
  申请人：ELI LILLY AND COMPANY

  公开号：EP0276064B1

  公开（公告）日：1990-10-31
• US4992576A
  申请人：——

  公开号：US4992576A

  公开（公告）日：1991-02-12